The importance of computational tools in the design of enzymes of industrial interest

Authors

  • Adrián Romero-Rivera Universitat de Girona. Institut de Química Computacional i Catàlisi (IQCC) i Departament de Química
  • Miguel Ángel Maria-Solano Universitat de Girona. Institut de Química Computacional i Catàlisi (IQCC) i Departament de Química
  • Sílvia Osuna Universitat de Girona. Institut de Química Computacional i Catàlisi (IQCC) i Departament de Química

Keywords:

Biocatalysis, enzyme design, molecular dynamics simulations.

Abstract

The enzyme design field pursues the development of new modified enzyme variants to target new synthetically useful reactions and/or substrates. Although many advances have been made, the routine design of enzymes has not yet been achieved. Directed evolution (DE) is one of the most powerful strategies that exist to that end but its high cost and the fact that it is not rational limit its application. The understanding of how DE is able to provide highly active variants is crucial to the future development of robust computational protocols capable of accurately predicting which amino acid changes are required for high enzymatic activity. In this paper, we show the important role of computational methods, in particular molecular dynamics (MD) simulations, for elucidating the effect of distal and active site mutations that lead to enhanced enzymatic activity and selectivity.

Keywords: Biocatalysis, enzyme design, molecular dynamics simulations.

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Author Biographies

Adrián Romero-Rivera, Universitat de Girona. Institut de Química Computacional i Catàlisi (IQCC) i Departament de Química

Miguel Ángel Maria-Solano, Universitat de Girona. Institut de Química Computacional i Catàlisi (IQCC) i Departament de Química

Sílvia Osuna, Universitat de Girona. Institut de Química Computacional i Catàlisi (IQCC) i Departament de Química

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Issue

No. 16 (2017)

Section

Articles

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